CID 11020679

1-(1-bromoethyl)-4-nitrobenzene

Structural Information

Molecular Formula
C8H8BrNO2
SMILES
CC(C1=CC=C(C=C1)[N+](=O)[O-])Br
InChI
InChI=1S/C8H8BrNO2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,1H3
InChIKey
LLTKPPRBFXTUKH-UHFFFAOYSA-N
Compound name
1-(1-bromoethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

224
Patents

228.97385 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.981126 142.0
[M+Na]+ 251.963068 152.5
[M-H]- 227.966574 148.4
[M+NH4]+ 247.007673 162.9
[M+K]+ 267.937008 138.5
[M+H-H2O]+ 211.971110 146.2
[M+HCOO]- 273.972051 164.4
[M+CH3COO]- 287.987701 182.2
[M+Na-2H]- 249.948516 150.0
[M]+ 228.97330142 159.5
[M]- 228.97439858 159.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe